2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]propyl-dimethylazanium;molecular hydrogen;chloride

C15H24ClNO8 — CID 157079656

IUPAC2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]propyl-dimethylazanium;molecular hydrogen;chloride
SMILESCOC(=O)/C=C/C(=O)OCC(C[NH+](C)C)OC(=O)/C=C/C(=O)OC.[Cl-].[H][H]
InChIInChI=1S/C15H21NO8.ClH.H2/c1-16(2)9-11(24-15(20)8-6-13(18)22-4)10-23-14(19)7-5-12(17)21-3;;/h5-8,11H,9-10H2,1-4H3;2*1H/b7-5+,8-6+;;
InChIKeyZCTYSVZLGXCGFF-ZHINHYBUSA-N
MW381.81 g/mol
LogP-4.71
Rot. Bonds9

About 2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]propyl-dimethylazanium;molecular hydrogen;chloride

2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]propyl-dimethylazanium;molecular hydrogen;chloride (PubChem CID 157079656) has the molecular formula C15H24ClNO8 and a molecular weight of 381.81 g/mol. Its IUPAC name is 2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]propyl-dimethylazanium;molecular hydrogen;chloride.

Molecular Properties

Compound Name2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]propyl-dimethylazanium;molecular hydrogen;chloride
PubChem CID157079656
Molecular FormulaC15H24ClNO8
Molecular Weight381.81 g/mol
Exact Mass381.12
IUPAC Name2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]propyl-dimethylazanium;molecular hydrogen;chloride
SMILESCOC(=O)/C=C/C(=O)OCC(C[NH+](C)C)OC(=O)/C=C/C(=O)OC.[Cl-].[H][H]
InChIInChI=1S/C15H21NO8.ClH.H2/c1-16(2)9-11(24-15(20)8-6-13(18)22-4)10-23-14(19)7-5-12(17)21-3;;/h5-8,11H,9-10H2,1-4H3;2*1H/b7-5+,8-6+;;
InChIKeyZCTYSVZLGXCGFF-ZHINHYBUSA-N
XLogP-4.71
TPSA109.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 5-4.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732380
4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732384
4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122436425
4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-(3-oxopiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
CID 122436253
[2-[(Z)-but-2-enoyl]oxy-3-hydroxypropyl] (Z)-but-2-enoate
CID 101312211
1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91721922
4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732391
4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664243
4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732339
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732334
(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide
CID 141251209

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]propyl-dimethylazanium;molecular hydrogen;chloride?
The IUPAC name of 2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]propyl-dimethylazanium;molecular hydrogen;chloride (CID 157079656) is 2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]propyl-dimethylazanium;molecular hydrogen;chloride.
What is the SMILES notation for 2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]propyl-dimethylazanium;molecular hydrogen;chloride?
The canonical SMILES for 2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]propyl-dimethylazanium;molecular hydrogen;chloride is COC(=O)/C=C/C(=O)OCC(C[NH+](C)C)OC(=O)/C=C/C(=O)OC.[Cl-].[H][H].
What is the InChIKey of 2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]propyl-dimethylazanium;molecular hydrogen;chloride?
The InChIKey is ZCTYSVZLGXCGFF-ZHINHYBUSA-N. The full InChI is InChI=1S/C15H21NO8.ClH.H2/c1-16(2)9-11(24-15(20)8-6-13(18)22-4)10-23-14(19)7-5-12(17)21-3;;/h5-8,11H,9-10H2,1-4H3;2*1H/b7-5+,8-6+;;.
What are the key properties of 2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]propyl-dimethylazanium;molecular hydrogen;chloride?
2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]propyl-dimethylazanium;molecular hydrogen;chloride has a molecular weight of 381.81 g/mol, XLogP of -4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]propyl-dimethylazanium;molecular hydrogen;chloride is sourced from PubChem (CID 157079656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).